GENERAL INFO

Title: 000193894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 31 N 1 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.42271470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3820 8.2159 0.4566 21.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4012 -99.0606 -116.9663 -42.8388 6.4115 -7.9673

JOB |

Energies

Energy Value Units
SCF Done: -1209.42266323 Eh
Zero-point correction 0.438087 Eh
Thermal correction to Energy 0.463974 Eh
Thermal correction to Enthalpy 0.464919 Eh
Thermal correction to Gibbs Free Energy 0.378284 Eh
Sum of electronic and zero-point Energies -1208.984576 Eh
Sum of electronic and thermal Energies -1208.958689 Eh
Sum of electronic and thermal Enthalpies -1208.957745 Eh
Sum of electronic and thermal Free Energies -1209.044379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2344 -2.3434 -1.6839 20.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0736 -107.5903 -122.4399 18.1954 0.8395 2.0972

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